Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)

Journal Article · Sun Aug 14 04:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4960508· OSTI ID:22678993

Danielson, Thomas ^[1]; Hin, Celine ^[1]; Savara, Aditya ^[2]

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1. Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061 (United States)
2. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

Lattice based kinetic Monte Carlo simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) surface. The functional form is generalized to be applicable to all values of the equilibrium constant by a shift along the pressure axis. Functions have been determined for estimating the pressure at which a desired coverage would be achieved and, conversely, for estimating the coverage at a certain pressure. The generalized form has been calculated by investigating the surface adsorbate coverage across a range of thermodynamic equilibrium constants that span the range 10{sup −26} to 10{sup 13}. The equations have been shown to be general for any value of the adsorption equilibrium constant.

• OSTI ID: 22678993
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 145; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ADSORPTION ISOTHERMS
COMPUTER CALCULATIONS
COMPUTERIZED SIMULATION
FLUORITE
MONTE CARLO METHOD
PEROVSKITE
SODIUM CHLORIDES
SURFACES